2227769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 4 6 10 14 18 41 5 25 26 8 27 28 7 12 9 13 11 29 30 10 14 31 17 32 33 15 34 16 35 16 36 37 38 39 40 19 42 43 20 21 22 44 23 45 24 46 24 47 48 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 2.0382 -2.1136 1.9991 -3.2271 -3.5178 -2.219 -0.9281 -4.6846 -0.0545 -0.8177 -4.8871 -3.3396 -0.744 1.3685 -3.1325 -1.8556 -6.021 3.4265 4.1329 4.3196 4.5927 4.9756 5.2488 5.4402 -4.1088 -2.9801 -3.7334 -2.615 -5.6009 -4.4873 -0.5658 -3.9654 -5.1079 -4.3373 0.2409 -3.9817 -1.7197 -5.8138 -6.9654 -6.1496 1.4579 3.5904 3.8261 3.9601 4.455 5.1242 5.6115 5.9511 -2.1127 -0.2671 -0.0749 0.6263 1.6426 -1.4741 -2.0005 2.5762 -1.061 -0.0021 3.6233 -2.1394 -3.2522 -1.1498 -3.3795 -3.9292 4.5763 -0.0028 0.6746 2.0518 -0.0822 2.6809 0.5471 1.9285 0.0103 1.1461 1.1121 2.2389 1.9874 3.0783 0.9177 4.1999 3.1272 -1.719 -3.7012 -3.9221 -4.8948 5.1136 4.0357 5.3152 0.7161 0.5453 -1.0123 2.6478 -1.1591 3.7567 -0.0387 2.4184 0.352 0.7221 1.4298 1.0182 -0.0892 0.0818 0.0006 0.2448 0.6161 1.0509 -0.8509 -0.4283 -0.6198 0.7806 -1.0393 -1.1347 -0.5076 1.6451 0.5065 0.5348 -0.565 -0.5233 -1.623 -1.6021 1.2267 1.9522 -1.0252 -0.2741 0.3716 1.1997 1.5614 -0.9912 -1.8032 -0.3631 -0.7063 -1.4469 -1.6144 0.4234 -0.3898 -1.3048 1.7593 2.58 1.7979 1.3691 -0.5923 -0.5075 -2.4626 -2.4258 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021FE3900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.3972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18342461473790191584 105312 117 18341045242356766261 10670039 82 18263084474001475444 10871710 139 18262237849393739141 10928967 22 12317533526377552212 12107183 9 18192136119602669594 12390115 104 18130799945119784939 12788726 201 18265319797883263843 13617811 41 18052532467763532847 13911987 19 18271808961408487809 13944108 23 17545603353427261549 14251764 75 18338804390700256809 14294032 229 18412552020409673265 1454969 45 18411698791070819537 14790565 3 18267864987108084665 14848178 5 11023823938225590280 15163728 17 18340211769772645653 15198563 99 18197493133737537527 15575132 122 18408605890030224733 16988056 13 17041191343259939157 20693207 138 17345195712824306922 21033650 10 18337118985635119400 22122407 14 15719941544680583102 22393880 68 18130238163571703510 22907989 373 18268409382728603383 23559900 14 17846227601278682230 249057 3 18196092149512540902 255183 451 17192904689761455727 2838139 119 18262231119375658745 3057174 1 17986949657504902879 312425 83 18268445679834585172 3388396 114 17400087864051954724 46194498 28 17415005944082185984 5219985 13 18336262332711958501 59755656 520 16987745466382502091 6034566 193 18335698309185564221 6327066 14 18336542712419443205 633830 44 17821449071548310058 6898599 12 18410011069996073205 7808743 9 18409729568853835265 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 478.08 13.43 5.49 1.39 6.54 1.34 -0.05 18.03 -4.54 -10.55 -2.59 1.25 0.02 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1018.327 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 97 216 130 84 138 107 61 211 173 195 174 148 189 103 183 14 62 206 217 37 192 198 75 96 112 86 3 22 219 144 201 165 146 153 196 220 34 214 48 50 24 215 187 7 69 78 180 10 185 53 141 58 140 199 127 36 191 13 188 135 59 177 73 207 132 178 125 80 65 67 190 113 117 49 210 98 110 35 149 45 186 26 205 204 77 200 194 106 182 104 139 167 9 155 193 38 102 212 63 176 54 147 81 115 93 171 143 162 55 56 150 79 64 11 88 181 42 70 116 30 15 151 17 161 114 18 124 74 12 175 33 28 137 128 169 168 157 218 122 25 99 6 5 68 136 158 43 85 166 76 89 95 170 72 32 156 164 129 105 82 197 2 154 31 109 123 118 47 87 184 71 133 108 131 213 51 57 100 145 40 21 29 91 119 134 111 209 101 172 202 39 221 83 208 8 41 52 60 126 163 23 142 20 120 203 160 4 92 44 121 179 16 152 46 94 27 90 19 66 159 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.3 12 -0.15 13 -0.15 14 0.72 15 -0.15 16 -0.15 18 0.44 19 -0.14 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.73 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.26 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 -0.15 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 17 hydrophobe 1 2 cation 1 3 donor 5 2 6 7 9 10 rings 6 19 20 21 22 23 24 rings 6 6 7 12 13 15 16 rings 24 0 0 0 0 0 0 0 1 2